Reversible order-disorder phase transition and interaction topology in 4-carboxyanilinium nitrate

Panicker, L and Thomas, SP and Wadawale, A and Girija, KG and Row, TNG (2020) Reversible order-disorder phase transition and interaction topology in 4-carboxyanilinium nitrate. In: Journal of Molecular Structure .

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Abstract

A reversible order-disorder phase transition in 4-carboxyanilinium nitrate (4-CAN), a 1:1 adduct formed between p-amino benzoic acid (PABA) and nitric acid has been studied via variable temperature single crystal X-ray diffraction and differential scanning calorimetry (DSC). DSC heating scans of 4-CAN shows presence of a reversible first-order phase transition at 309.5 K. At temperatures below the phase transition temperature the crystal structure was found to be monoclinic, space group P21/c, Z = 4 and at temperatures above the phase transition temperature the crystal structure was found to be orthorhombic, space group Pbcm, Z = 4. In both high and low temperature phases of 4-CAN crystal, the 4-carboxyanilinium cations and nitrate anions are connected through a three-dimensional network of strong charge-assisted NsbndH�O and CsbndOH�O hydrogen bonds. The intermolecular interaction topology has been quantitatively analyzed using the computational tool of energy framework analysis and very high values of interaction energies are found for the hydrogen bonded anion-cation pairs in the crystal structure of 4-CAN. © 2020 Elsevier B.V.

Item Type:	Journal Article
Publication:	Journal of Molecular Structure
Publisher:	Elsevier B.V.
Additional Information:	The Copyright of this article belongs to Elsevier
Keywords:	Benzoic acid; Differential scanning calorimetry; Hydrogen bonds; Negative ions; Nitrates; Nitric acid; Positive ions; Single crystals; Temperature; Topology, First-order phase transitions; Interaction energies; Intermolecular interactions; Low temperature phasis; Order disorder phase transitions; Single crystal x-ray diffraction; Three-dimensional networks; Variable temperature, Crystal structure
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	01 Jan 2021 09:39
Last Modified:	01 Jan 2021 09:39
URI:	http://eprints.iisc.ac.in/id/eprint/67451

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